Information card for entry 2225685

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium 4-hydroxybenzoate
• Formula: C13 H14 N2 O3
• Calculated formula: C13 H14 N2 O3
• SMILES: Oc1ccc(cc1)C(=O)[O-].[nH+]1c(N)ccc(c1)C
• Title of publication: 2-Amino-5-methylpyridinium 4-hydroxybenzoate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o936 - o937
• a: 12.9562 ± 0.0006 Å
• b: 8.7876 ± 0.0004 Å
• c: 11.3276 ± 0.0005 Å
• α: 90°
• β: 108.397 ± 0.001°
• γ: 90°
• Cell volume: 1223.78 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes